Information card for entry 4072587

Structure parameters

• Chemical name: Cp*Ti(N-2,6-C6H3Br2)Cl(py)
• Formula: C21 H23 Br2 Cl N2 Ti
• Calculated formula: C21 H23 Br2 Cl N2 Ti
• SMILES: [Ti]1234(Cl)(=Nc5c(cccc5Br)Br)([n]5ccccc5)[c]5([c]1([c]2([c]3([c]45C)C)C)C)C
• Title of publication: Cyclopentadienyl Titanium Imido Compounds and Their Ethylene Polymerization Capability: Control of Molecular Weight Distributions by Imido N-Substituents
• Authors of publication: Owen, Christopher T.; Bolton, Paul D.; Cowley, Andrew R.; Mountford, Philip
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 1
• Pages of publication: 83
• a: 8.6809 ± 0.0002 Å
• b: 9.707 ± 0.0003 Å
• c: 13.8311 ± 0.0005 Å
• α: 97.8878 ± 0.0012°
• β: 90.4074 ± 0.0012°
• γ: 111.146 ± 0.0014°
• Cell volume: 1074.7 ± 0.06 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.046
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for all reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.0387
• Weighted residual factors for all reflections included in the refinement: 0.0387
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0423
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No